6437442
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    3.0472   -1.3041   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -1.1293    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -0.6813    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.0754   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    0.5436    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    1.7109    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.3578   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -1.8618   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.1410    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.2566   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    2.5920   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.4428   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.0987   -0.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9171    0.4599    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0929    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.4470    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -1.4981    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    0.8148    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    0.3297   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.1389    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    2.4882   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.1765   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -2.3497   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -2.6465   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -2.9440    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -2.6168    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.6521    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -1.0985   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    3.4105   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.4585   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    2.9430    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.2675    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.6309   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    1.5348    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -0.0684    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    0.5932   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    0.4028    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.9868    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.7704    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437442

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
21
4
22
9
1
26
17
24
14
8
3
23
20
12
25
16
6
15
13
18
5
11
10
2
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.15
11 0.14
12 -0.29
13 0.42
2 0.14
28 0.15
32 0.15
39 0.4
4 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 15 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623A4200000004

>  <PUBCHEM_MMFF94_ENERGY>
33.9267

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343301423142783084
11132069 177 18412547599949413149
12251169 10 18343585161335078716
13024252 1 17894630370622172063
13140716 1 18266465480282455281
13214271 11 18413387656923964661
15219456 202 18130230358998831206
15375358 24 18343302565661924318
16945 1 18341347664295057341
19050596 39 18334293193428090016
20279233 1 17988647393557140526
20510252 161 18269838622852972969
20528008 55 18273494563397184500
20645477 56 18343584027347648568
20871998 184 18342746208409365095
21339142 126 18411412916839627701
21501502 16 18195531621493198773
21637258 2 15647626678355231353
21650355 55 18335138730142887017
2297311 6 18339938051770622180
232386 152 18334864968980155252
23402539 116 18412255151700364207
23419403 2 15121512610690417679
23557571 272 18271255954108807484
23559900 14 18340488851361718342
2748010 2 18123206618860055413
34934 24 18409161087135153527
43471831 8 18114745906701638203
5706482 22 18334575716134182563
58807428 26 18190471454381054155
6333449 129 18342454829137966277
69090 78 18201717332335115655
81228 2 18337122176115714680
90316 7 18114461167333731852
9709674 26 18412269432535695238

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.76
2.19
0.94
10.81
0.36
-0.01
-0.05
1.3
-1.71
-0.06
-0.14
-0.39
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.913

>  <PUBCHEM_SHAPE_VOLUME>
181.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
